3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylbutanamide

• ChemBase编号: 405046
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C21H27N3O/c1-14(2)20(16-7-5-4-6-8-16)21(25)24-13-19-15(3)23-12-17-11-22-10-9-18(17)19/h4-8,12,14,20,22H,9-11,13H2,1-3H3,(H,24,25)
• InChIKey: WJPIIQGQCIWPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylbutanamide
• IUPAC传统名: 3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylbutanamide
• 别名: 3-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 15.514286
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49014053
• LogD (pH = 7.4): 1.042097
• Log P: 2.5387099
• 摩尔折射率: 101.4134 cm^3
• 极化性: 39.29705 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.85
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5